2-[2-(difluoromethylsulfanyl)anilino]-5-methylbenzonitrile

C15H12F2N2S — CID 107926868

IUPAC2-[2-(difluoromethylsulfanyl)anilino]-5-methylbenzonitrile
SMILESCc1ccc(Nc2ccccc2SC(F)F)c(C#N)c1
InChIInChI=1S/C15H12F2N2S/c1-10-6-7-12(11(8-10)9-18)19-13-4-2-3-5-14(13)20-15(16)17/h2-8,15,19H,1H3
InChIKeyXPNXUKDFFYZGLA-UHFFFAOYSA-N
MW290.34 g/mol
LogP4.93
Rot. Bonds4

About 2-[2-(difluoromethylsulfanyl)anilino]-5-methylbenzonitrile

2-[2-(difluoromethylsulfanyl)anilino]-5-methylbenzonitrile (PubChem CID 107926868) has the molecular formula C15H12F2N2S and a molecular weight of 290.34 g/mol. Its IUPAC name is 2-[2-(difluoromethylsulfanyl)anilino]-5-methylbenzonitrile.

Molecular Properties

Compound Name2-[2-(difluoromethylsulfanyl)anilino]-5-methylbenzonitrile
PubChem CID107926868
Molecular FormulaC15H12F2N2S
Molecular Weight290.34 g/mol
Exact Mass290.07
IUPAC Name2-[2-(difluoromethylsulfanyl)anilino]-5-methylbenzonitrile
SMILESCc1ccc(Nc2ccccc2SC(F)F)c(C#N)c1
InChIInChI=1S/C15H12F2N2S/c1-10-6-7-12(11(8-10)9-18)19-13-4-2-3-5-14(13)20-15(16)17/h2-8,15,19H,1H3
InChIKeyXPNXUKDFFYZGLA-UHFFFAOYSA-N
XLogP4.93
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(difluoromethylsulfanyl)anilino]-4-methoxybenzonitrile
CID 81296342
5-methyl-2-[2-(trifluoromethyl)anilino]benzonitrile
CID 107926853
3-amino-4-[2-(difluoromethylsulfanyl)anilino]benzonitrile
CID 43518077
2-(2,5-dimethylanilino)benzonitrile
CID 11746208
2-[2-(difluoromethylsulfanyl)anilino]-4-methylbenzenecarbothioamide
CID 63519733
5-methyl-2-(2,3,4,5,6-pentafluoroanilino)benzonitrile
CID 107927707
2-(3,5-dimethylanilino)-5-methylbenzonitrile
CID 107926938
[2-(difluoromethylsulfanyl)phenyl]cyanamide
CID 62483070
2-(2-chloro-4-fluoroanilino)-5-methylbenzonitrile
CID 107927006
3-[2-(difluoromethylsulfanyl)anilino]-5-fluorobenzonitrile
CID 102814926
4-methyl-2-(2-methylanilino)benzonitrile
CID 62302441
2-(4-ethylanilino)-5-methylbenzonitrile
CID 114016768

Frequently Asked Questions

What is the IUPAC name of 2-[2-(difluoromethylsulfanyl)anilino]-5-methylbenzonitrile?
The IUPAC name of 2-[2-(difluoromethylsulfanyl)anilino]-5-methylbenzonitrile (CID 107926868) is 2-[2-(difluoromethylsulfanyl)anilino]-5-methylbenzonitrile.
What is the SMILES notation for 2-[2-(difluoromethylsulfanyl)anilino]-5-methylbenzonitrile?
The canonical SMILES for 2-[2-(difluoromethylsulfanyl)anilino]-5-methylbenzonitrile is Cc1ccc(Nc2ccccc2SC(F)F)c(C#N)c1.
What is the InChIKey of 2-[2-(difluoromethylsulfanyl)anilino]-5-methylbenzonitrile?
The InChIKey is XPNXUKDFFYZGLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2N2S/c1-10-6-7-12(11(8-10)9-18)19-13-4-2-3-5-14(13)20-15(16)17/h2-8,15,19H,1H3.
What are the key properties of 2-[2-(difluoromethylsulfanyl)anilino]-5-methylbenzonitrile?
2-[2-(difluoromethylsulfanyl)anilino]-5-methylbenzonitrile has a molecular weight of 290.34 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(difluoromethylsulfanyl)anilino]-5-methylbenzonitrile is sourced from PubChem (CID 107926868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).